N-[(5-bromothiophen-2-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C22H17BrN4O2S2 — CID 4507795

IUPACN-[(5-bromothiophen-2-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccccc1-n1c(SCC(=O)NN=Cc2ccc(Br)s2)nc2ccccc2c1=O
InChIInChI=1S/C22H17BrN4O2S2/c1-14-6-2-5-9-18(14)27-21(29)16-7-3-4-8-17(16)25-22(27)30-13-20(28)26-24-12-15-10-11-19(23)31-15/h2-12H,13H2,1H3,(H,26,28)
InChIKeyLZWGHFGIONVSFY-UHFFFAOYSA-N
MW513.44 g/mol
LogP4.76
Rot. Bonds6

About N-[(5-bromothiophen-2-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(5-bromothiophen-2-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 4507795) has the molecular formula C22H17BrN4O2S2 and a molecular weight of 513.44 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID4507795
Molecular FormulaC22H17BrN4O2S2
Molecular Weight513.44 g/mol
Exact Mass512.00
IUPAC NameN-[(5-bromothiophen-2-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccccc1-n1c(SCC(=O)NN=Cc2ccc(Br)s2)nc2ccccc2c1=O
InChIInChI=1S/C22H17BrN4O2S2/c1-14-6-2-5-9-18(14)27-21(29)16-7-3-4-8-17(16)25-22(27)30-13-20(28)26-24-12-15-10-11-19(23)31-15/h2-12H,13H2,1H3,(H,26,28)
InChIKeyLZWGHFGIONVSFY-UHFFFAOYSA-N
XLogP4.76
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.44
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-methylphenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6879259
N-[(E)-furan-2-ylmethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6878975
N-[(E)-(2-ethoxyphenyl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6878531
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]acetamide
CID 6879273
N-[1-(4-bromophenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3400105
[2,6-dimethoxy-4-[(E)-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenyl] acetate
CID 6865829
N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 136736774
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135625924
N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6879132
N'-acetyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetohydrazide
CID 8873626
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 4507971
N-butyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588355

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 4507795) is N-[(5-bromothiophen-2-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is Cc1ccccc1-n1c(SCC(=O)NN=Cc2ccc(Br)s2)nc2ccccc2c1=O.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is LZWGHFGIONVSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN4O2S2/c1-14-6-2-5-9-18(14)27-21(29)16-7-3-4-8-17(16)25-22(27)30-13-20(28)26-24-12-15-10-11-19(23)31-15/h2-12H,13H2,1H3,(H,26,28).
What are the key properties of N-[(5-bromothiophen-2-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(5-bromothiophen-2-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 513.44 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 4507795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).